2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

C16H21N3OS — CID 136779692

IUPAC2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(NC(C)c2ccccc2)n1
InChIInChI=1S/C16H21N3OS/c1-11(2)21-10-14-9-15(20)19-16(18-14)17-12(3)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyPWMNJEDUPJGIIC-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.58
Rot. Bonds6

About 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one

2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 136779692) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID136779692
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCC(C)SCc1cc(=O)[nH]c(NC(C)c2ccccc2)n1
InChIInChI=1S/C16H21N3OS/c1-11(2)21-10-14-9-15(20)19-16(18-14)17-12(3)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H2,17,18,19,20)
InChIKeyPWMNJEDUPJGIIC-UHFFFAOYSA-N
XLogP3.58
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzhydrylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779907
2-(4-anilinoanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778990
2-(3-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778818
2-(4-methoxyanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778650
2-(4-ethylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136778681
4-(3-morpholin-4-ylpropyl)-2-[[(1R)-1-phenylethyl]amino]-1H-pyrimidin-6-one
CID 136891657
4-(methoxymethyl)-2-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136780116
2-(4-chloro-2-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779023
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
2-(2-methoxy-5-methylanilino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136779075
3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135795449
2-[(4-fluorophenyl)methylsulfanyl]-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686222

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one (CID 136779692) is 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is CC(C)SCc1cc(=O)[nH]c(NC(C)c2ccccc2)n1.
What is the InChIKey of 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is PWMNJEDUPJGIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)21-10-14-9-15(20)19-16(18-14)17-12(3)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one?
2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 303.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethylamino)-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136779692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).